Carbon particle phase transformation kinetics in detonation waves

Viecelli, J. A.; Ree, Francis H.

doi:10.1063/1.373721

Cited by 62 publications

(37 citation statements)

References 35 publications

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“…These clusters slowly release oxygen and nitrogen, producing additional secondary products while transforming into clusters with increased carbon content instead of forming directly the gaseous detonation products of CO 2 or CO that is assumed in common continuum models. 36 We expect that the cluster formation process substantially affects the condensedphase kinetics of energy-releasing reactions in carbon-rich explosives. These phenomena are consistent with the difference between HMX and TATB carbon cluster formation.…”

Section: -37mentioning

confidence: 99%

The co-crystal of TNT/CL-20 leads to decreased sensitivity toward thermal decomposition from first principles based reactive molecular dynamics

Guo

Zybin

et al. 2015

J. Mater. Chem. A

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To gain an atomistic-level understanding of the experimental observation that the cocrystal TNT/CL-20 leads to decreased sensitivity, we carried out reactive molecular dynamics (RMD) simulations using the ReaxFF reactive force field. We compared the thermal decomposition of the TNT/CL-20 cocrystal with that of pure crystals of TNT and CL-20 and with a simple physical mixture of TNT and CL-20. We find that cocrystal has a lower decomposition rate than CL-20 but higher than TNT, which is consistent with experimental observation. We find that the formation of carbon clusters arising from TNT, a carbon-rich molecule, plays an important role in the thermal decomposition process, explaining the decrease in sensitivity for the cocrystal. At low temperature and in the early stage of chemical reactions under high temperature, the cocrystal releases energy more slowly than the simple mixture of CL-20-TNT. These results confirm the expectation that co-crystallization is an effective way to decrease the sensitivity for energetic materials while retaining high performance.

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Section: -37mentioning

confidence: 99%

The co-crystal of TNT/CL-20 leads to decreased sensitivity toward thermal decomposition from first principles based reactive molecular dynamics

Guo

Zybin

et al. 2015

J. Mater. Chem. A

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“…Nevertheless in the particular case of small carbon clusters, the coexistence lines are presumably located at lower temperatures and higher pressures. 9 Then under the thermodynamic conditions corresponding to the detonation products, the formation of carbon clusters can begin either in the graphite or liquid phase, and one or several phase transitions could occur as the cluster size increases, including a final transition toward diamond clusters.…”

Section: Introductionmentioning

confidence: 99%

Theoretical study of the nucleation/growth process of carbon clusters under pressure

Pineau

Soulard

Los

et al. 2008

The Journal of Chemical Physics

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We used molecular dynamics and the empirical potential for carbon LCBOPII to simulate the nucleation/growth process of carbon clusters both in vacuum and under pressure. In vacuum, our results show that the growth process is homogeneous and yields mainly sp 2 structures such as fullerenes. We used an argon gas and Lennard-Jones potentials to mimic the high pressures and temperatures reached during the detonation of carbon-rich explosives. We found that these extreme thermodynamic conditions do not affect substantially the topologies of the clusters formed in the process. However, our estimation of the growth rates under pressure are in much better agreement with the values estimated experimentally than our vacuum simulations. The formation of sp 3 carbon was negligible both in vacuum and under pressure which suggests that larger simulation times and cluster sizes are needed to allow the nucleation of nanodiamonds.

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“…The temperature obtained in [2], 4450 K, is lower than the melting temperature. However, considering the dependence of cluster melting temperature on its size [11], we can conclude that under the conditions obtained in [2], carbon clusters if formed must be in a liquid state.…”

Section: Results Of Simulationsmentioning

confidence: 99%

Comparative analysis of the data on shocked benzene properties obtained in MD simulations with different interatomic potentials

Dremov

Ionov

Sapozhnikov

et al. 2012

AIP Conference Proceedings

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Abstract. We present the results of reactive MD simulations of shock loading of liquid benzene. The Hugoniot of benzene was calculated with the Hugoniostat technique in the pressure range 0-100 GPa. The AIREBO potential was used as the model of interatomic interactions. Obtained results were compared with the experimental ones and with simulation results obtained early with the ReaxFF. The questions under investigation are the kinetics of polymerization at moderate pressures (10-20 GPa) and the kinetics of carbon clustersing at high pressures (>40 GPa). The AIREBO was tested from the point of view of minimal model adequately reproducing the properties of shock compressed hydrocarbons.

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Carbon particle phase transformation kinetics in detonation waves

Cited by 62 publications

References 35 publications

The co-crystal of TNT/CL-20 leads to decreased sensitivity toward thermal decomposition from first principles based reactive molecular dynamics

The co-crystal of TNT/CL-20 leads to decreased sensitivity toward thermal decomposition from first principles based reactive molecular dynamics

Theoretical study of the nucleation/growth process of carbon clusters under pressure

Comparative analysis of the data on shocked benzene properties obtained in MD simulations with different interatomic potentials

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